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Graphene is a two-dimensional (2D) semimetal with high mobility in charge carriers due to the existence of Dirac points. Silicene is another promising material, with properties analog to graphene. Many silicon (Si) based electronic devices…
The quantum interaction between molecules and electrode s material at molecules-electrode interfaces is a major ingredient in the electronic transport properties of organic junctions. Driven by the coupling strength between the two…
We consider sharp interface asymptotics for a phase field model of two phase near spherical biomembranes involving a coupling between the local mean curvature and the local composition proposed by the first and second authors. The model is…
We review recent ab initio molecular dynamics studies of electrode/electrolyte interfaces in lithium ion batteries. Our goals are to introduce experimentalists to simulation techniques applicable to models which are arguably most faithful…
Based on the many-body theory of metals in the third order of the perturbation expansion in electron-ion interaction pseudopotential, the potentials of pair and three-ion interactions are calculated in liquid lead, aluminium and beryllium…
Soft particles display highly versatile properties with respect to hard colloids, even more so at fluid-fluid interfaces. In particular, microgels, consisting of a cross-linked polymer network, are able to deform and flatten upon adsorption…
We explore the electronic ground states of Bernal-stacked multilayer graphenes using the Hartree-Fock mean-field approximation and the full-parameter band model. We find that the electron-electron interaction tends to open a band gap in…
There is a growing interest in the study of coupled plasma-liquid systems because of their applications to biomedicine, biological and chemical disinfection, agriculture, and other areas. Without an understanding of the near-surface gas…
We employ a simple and mostly accurate dimensional interpolation formula using dimensional limits $D=1$ and $D=\infty$ to obtain $D=3$ ground-state energy of metallic hydrogen. We also present results describing the phase transitions for…
This work presents a systematic review of the feature-rich essential properties in graphene-related systems using the first-principles method. The geometric and electronic properties are greatly diversified by the number of layers, the…
Water/solid interfaces are relevant to a broad range of physicochemical phenomena and technological processes such as corrosion, lubrication, heterogeneous catalysis and electrochemistry. Although many fields have contributed to rapid…
In the presence of a finite interlayer displacement field bilayer graphene has an energy gap that is dependent on stacking and largest for the stable AB and BA stacking arrangements. When the relative orientations between layers are twisted…
We theoretically investigate a two-dimensional heterostructure composed of a topological insulator (TI) and a Mott insulator (MI), and clarify what kind of electronic states can be realized at the interface. By using inhomogeneous dynamical…
The structures of the liquid surface and the liquid-solid interface of sodium have been characterized with extensive first-principles molecular dynamics simulations. Friedel oscillations in the electronic charge density at the free surface…
We propose a sharp-interface model for solid-state dewetting of thin films with wetting potential, where the wetting effect is incorporated through a thickness-dependent surface energy. The model is governed by surface diffusion together…
The appearance of topologically protected states at the surface of an ordinary insulator is a rare occurrence and to date only a handful of materials are known for having this property. An intriguing question concerns the possibility of…
We present an accurate machine learning (ML) model for atomistic simulations of carbon, constructed using the Gaussian approximation potential (GAP) methodology. The potential, named GAP-20, describes the properties of the bulk crystalline…
In this review, we present recent works on materials whose common point is the presence of electronic bands of very low dispersion, called "flat bands", which are due to specific atomic order effects without electron interactions. These…
As devices are reduced in size, interfaces start to dominate electrical transport making it essential to be able to describe reliably how they transmit and reflect electrons. For a number of nearly perfectly lattice-matched materials, we…
Progress in electrochemical applications of ionic liquids builds on an understanding of electrical double-layer. This computational study focuses on structure-determined quantities -- maximum packing density, potentials and capacitances --…